dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate

C19H22O4S2 — CID 10785925

IUPACdimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate
SMILESCOC(=O)CC(C(=O)OC)=C(c1cc(C)sc1C)c1cc(C)sc1C
InChIInChI=1S/C19H22O4S2/c1-10-7-14(12(3)24-10)18(15-8-11(2)25-13(15)4)16(19(21)23-6)9-17(20)22-5/h7-8H,9H2,1-6H3
InChIKeyDAEYYUIPGGJRLW-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.58
Rot. Bonds5

About dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate

dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate (PubChem CID 10785925) has the molecular formula C19H22O4S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate
PubChem CID10785925
Molecular FormulaC19H22O4S2
Molecular Weight378.52 g/mol
Exact Mass378.10
IUPAC Namedimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate
SMILESCOC(=O)CC(C(=O)OC)=C(c1cc(C)sc1C)c1cc(C)sc1C
InChIInChI=1S/C19H22O4S2/c1-10-7-14(12(3)24-10)18(15-8-11(2)25-13(15)4)16(19(21)23-6)9-17(20)22-5/h7-8H,9H2,1-6H3
InChIKeyDAEYYUIPGGJRLW-UHFFFAOYSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717
methyl 3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfonylpropanoate
CID 64637102
methyl 2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-2-yl]acetate
CID 79765579
methyl N-[(Z)-1-(2,5-dimethylthiophen-3-yl)ethylideneamino]carbamate
CID 9075082
2-[(2,5-dimethylthiophene-3-carbonyl)amino]acetic acid
CID 43354495
1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461
N-[(4-hydroxycyclohexyl)methyl]-2,5-dimethylthiophene-3-carboxamide
CID 114146362
1-(2,5-dimethylthiophen-3-yl)-2-methylpropan-1-one
CID 15761215
(2,5-dimethylthiophen-3-yl)-(2,4,6-trimethylphenyl)methanone
CID 43339486
2,5-dimethyl-N-(2,2,2-trifluoroethoxy)thiophene-3-carboxamide
CID 81339728
2,5-dimethyl-N-(2-methylprop-2-enyl)thiophene-3-carboxamide
CID 114619039
2-adamantyl-(2,5-dimethylthiophen-3-yl)methanone
CID 81095528

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate?
The IUPAC name of dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate (CID 10785925) is dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate.
What is the SMILES notation for dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate?
The canonical SMILES for dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate is COC(=O)CC(C(=O)OC)=C(c1cc(C)sc1C)c1cc(C)sc1C.
What is the InChIKey of dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate?
The InChIKey is DAEYYUIPGGJRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S2/c1-10-7-14(12(3)24-10)18(15-8-11(2)25-13(15)4)16(19(21)23-6)9-17(20)22-5/h7-8H,9H2,1-6H3.
What are the key properties of dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate?
dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate has a molecular weight of 378.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[bis(2,5-dimethylthiophen-3-yl)methylidene]butanedioate is sourced from PubChem (CID 10785925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).